Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agents
> 80 µM in Vero cells). Computational predictions aligned well with experimental results, validating the modeling workflow. These findings identify 2i and 3 h as promising lead compounds and highlight the utility of integrating computational modeling with rational synthesis to accelerate anti-TB drug discovery.
Authors
- Rino Ragno (ORCID: https://orcid.org/0000-0001-5399-975X)
- Eleonora Proia (ORCID: https://orcid.org/0000-0003-0855-5695)
- Antonello Mai (ORCID: https://orcid.org/0000-0001-9176-2382)
- Clemens Zwergel (ORCID: https://orcid.org/0000-0002-3097-0003)
- Scott G. Franzblau (ORCID: https://orcid.org/0000-0002-8698-0243)
- Rossella Fioravanti (ORCID: https://orcid.org/0000-0002-9329-8234)
- Sérgio Valente (ORCID: https://orcid.org/0000-0002-2241-607X)
- Chiara Lambona (ORCID: https://orcid.org/0000-0002-3415-4126)
- Lidia Giuliani
- Roberta Astolfi
Institutions
- University of Illinois Chicago (US)
- Sapienza University of Rome (IT)
Publication Details
- Journal
- Journal of Computer-Aided Molecular Design
- Published
- 2026-04-06
- DOI
- https://doi.org/10.1007/s10822-026-00794-6
- Primary Topic
- Tuberculosis Research and Epidemiology
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Ministero della Salute
- Associazione Italiana per la Ricerca sul Cancro